REMARK Name = BDB022646 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.746 1.669 -0.175 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.046 1.501 0.539 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.905 0.958 0.065 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.936 0.809 -0.879 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -4.058 0.091 -0.571 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -4.864 0.134 -1.691 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -4.119 0.910 -2.616 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -4.184 -0.484 0.650 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -3.204 -0.327 1.498 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -2.945 1.324 -2.131 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -2.057 0.392 1.232 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -6.210 -0.498 -1.871 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -6.206 -1.523 -3.007 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -7.300 0.552 -2.100 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -3.239 -0.866 2.750 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -2.518 -0.485 3.350 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -4.408 -1.397 3.431 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -5.508 -0.344 3.603 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -6.888 -0.987 3.618 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -6.828 -2.234 4.302 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -6.110 -3.230 3.570 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -4.933 -2.670 2.774 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -0.211 1.974 -1.483 0.00 0.00 +0.139 C BRANCH 23 29 ATOM 24 C LIG 1 3.594 2.268 -1.288 0.00 0.00 +0.069 A ATOM 25 C LIG 1 3.721 3.628 -0.976 0.00 0.00 +0.145 A ATOM 26 F LIG 1 4.946 4.152 -0.806 0.00 0.00 -0.204 F ATOM 27 C LIG 1 2.610 4.452 -0.831 0.00 0.00 +0.040 A ATOM 28 C LIG 1 1.336 3.917 -1.001 0.00 0.00 +0.008 A ATOM 29 C LIG 1 1.176 2.560 -1.323 0.00 0.00 -0.028 A ATOM 30 C LIG 1 2.313 1.739 -1.454 0.00 0.00 +0.031 A BRANCH 24 32 ATOM 31 C LIG 1 4.927 0.190 -1.739 0.00 0.00 +0.222 C ATOM 32 N LIG 1 4.790 1.525 -1.403 0.00 0.00 -0.283 N ATOM 33 H LIG 1 5.635 2.074 -1.267 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 4.014 -0.574 -2.030 0.00 0.00 -0.275 OA BRANCH 31 38 ATOM 35 C LIG 1 8.973 -1.521 0.599 0.00 0.00 +0.239 C ATOM 36 N LIG 1 7.992 -1.279 -0.334 0.00 0.00 -0.297 N ATOM 37 C LIG 1 6.949 -0.263 -0.311 0.00 0.00 +0.120 C ATOM 38 C LIG 1 6.377 -0.260 -1.726 0.00 0.00 +0.094 C ATOM 39 C LIG 1 6.589 -1.708 -2.170 0.00 0.00 +0.033 C ATOM 40 C LIG 1 7.938 -2.054 -1.561 0.00 0.00 +0.109 C ATOM 41 O LIG 1 9.862 -2.352 0.425 0.00 0.00 -0.271 OA BRANCH 35 43 ATOM 42 C LIG 1 9.915 -0.757 2.734 0.00 0.00 +0.013 C ATOM 43 C LIG 1 8.907 -0.720 1.852 0.00 0.00 +0.060 C ENDBRANCH 35 43 ENDBRANCH 31 38 ENDBRANCH 24 32 ENDBRANCH 23 29 ENDBRANCH 1 23 TORSDOF 9